2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid

C25H22F3NO5S — CID 70351705

IUPAC2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCN1C(CS(=O)(=O)c2ccccc2)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C2=C1CCCC2=O
InChIInChI=1S/C25H22F3NO5S/c1-29-18-12-7-13-20(30)22(18)21(16-10-5-6-11-17(16)25(26,27)28)23(24(31)32)19(29)14-35(33,34)15-8-3-2-4-9-15/h2-6,8-11,21H,7,12-14H2,1H3,(H,31,32)
InChIKeyNKCHQZCFVADSLY-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.55
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 70351705) has the molecular formula C25H22F3NO5S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID70351705
Molecular FormulaC25H22F3NO5S
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC Name2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCN1C(CS(=O)(=O)c2ccccc2)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C2=C1CCCC2=O
InChIInChI=1S/C25H22F3NO5S/c1-29-18-12-7-13-20(30)22(18)21(16-10-5-6-11-17(16)25(26,27)28)23(24(31)32)19(29)14-35(33,34)15-8-3-2-4-9-15/h2-6,8-11,21H,7,12-14H2,1H3,(H,31,32)
InChIKeyNKCHQZCFVADSLY-UHFFFAOYSA-N
XLogP4.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 15050402
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106002
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
(4R)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878423
hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 143690370
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900
1,4-diethyl-2-[2-(trifluoromethyl)phenyl]-2,4,5,6,7,8-hexahydroquinolin-3-one
CID 139938816
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743168
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 70351705) is 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid is CN1C(CS(=O)(=O)c2ccccc2)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C2=C1CCCC2=O.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is NKCHQZCFVADSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5S/c1-29-18-12-7-13-20(30)22(18)21(16-10-5-6-11-17(16)25(26,27)28)23(24(31)32)19(29)14-35(33,34)15-8-3-2-4-9-15/h2-6,8-11,21H,7,12-14H2,1H3,(H,31,32).
What are the key properties of 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 505.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 70351705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).